Re: [Pw_forum] Bader Analysis - Critic2

2017-12-02 Thread Alberto Otero de la Roza
Dear Mahdi, The reason why the atomic charges do not converge is that a 3d grid is lousy when it comes to representing an all-electron density like the one you get from plot_num=21 near the atomic nuclei. In addition to plot_num=21, you need to generate a cube file containing the valence

[Pw_forum] Bader Analysis - Critic2

2017-12-02 Thread Mahdi Faghihnasiri
Dear all, I am trying to calculate the atomic charge of BaMoO3 with Bader analysis. I am using Quantum ESPRESSO for post-processing and Critic2 for Bader analyses. the exchange-correlation function is PBEsol and the type of pseudopotentials are PAW. so I used the plot_num=21 for pp.x calculation.

Re: [Pw_forum] Bader analysis: CRITIC2

2017-07-26 Thread Ankit Jain
Thank You Dr. Alberto for clarifying my doubts and for the suggestion on using pp.x with plot_num=21. I am currently US PP and I guess as such my best option is to follow this convoluted procedure. I will follow your suggestions and will try to do the analysis with critic2. Thanks again for your

Re: [Pw_forum] Bader analysis: CRITIC2

2017-07-26 Thread Alberto Otero de la Roza
Hi Ankit, > 1. If I am extracting the right charge density from QE using pp.x in > step 2? I am extracting electron (pseudo)-charge density Yes, plot_num=0 is the correct valence pseudo-charge density. > 2. If I am specifying right valence electrons in step 3 with zpsp keyword, > especially for

[Pw_forum] Bader analysis: CRITIC2

2017-07-25 Thread Ankit Jain
Dear all, I have been trying to calculate the bader charges using the approach suggested at: http://qe-forge.org/pipermail/pw_forum/2017-May/112779.html but I am stuck with few questions and is wondering if someone could help me this. The steps I am following are as follow: 1. Do pw.x scf run

Re: [Pw_forum] Bader Analysis for charge transfer

2016-02-23 Thread dario rocca
Dear Mahendra, I suggest you generate a gaussian cube file of the density with the QE postprocessing and then you can use this program http://theory.cm.utexas.edu/henkelman/code/bader/ You shoud use PAW to generate the ground-state density. Best, Dario Rocca On Tue, Feb 23, 2016 at 1:42 PM,

[Pw_forum] Bader Analysis for charge transfer

2016-02-23 Thread Mahendra Jalkhediya
Hello, I am trying to calculate the charge transfer form adatom to the monolayer MoS2. I tried with by taking difference between Lowdin charge, but it is not matching with literature. So I want to calculate charge transfer by Bader analysis. So please guide me how to perform it in Quantum

[Pw_forum] bader analysis

2013-05-31 Thread Prasenjit Ghosh
I was curious that whether similar issues can arise also for the case of Voronoi charge analysis.Any comments? Prasenjit On 31 May 2013 14:41, Giuseppe Mattioli wrote: > > Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel) > I've done some test with the Bader post processing tool few months

[Pw_forum] bader analysis

2013-05-31 Thread Giuseppe Mattioli
alculation with Ultrasoft pps should i repeat all calculations with PAW > PP's. > > > > De : Giuseppe Mattioli > ? : PWSCF Forum > Envoy? le : Vendredi 31 mai 2013 10h11 > Objet : Re: [Pw_forum] bader analysis > > > > De

[Pw_forum] bader analysis

2013-05-31 Thread Giuseppe Mattioli
Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel) I've done some test with the Bader post processing tool few months ago. I have found/can suggest: 1) It works well with PAW PPs only. 2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf) calculation, a new scf calculation

[Pw_forum] bader analysis

2013-05-31 Thread Sakhrawi Taoufek
ion with Ultrasoft pps should i repeat all calculations with PAW PP's. De?: Giuseppe Mattioli ??: PWSCF Forum Envoy? le : Vendredi 31 mai 2013 10h11 Objet?: Re: [Pw_forum] bader analysis Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel) I've done some test

[Pw_forum] bader analysis

2013-05-31 Thread Giovanni La Penna
Dear Dr Sakhrawi Taoufek, I used the Bader's analysis you mentioned on cube files generated with PP: http://dx.doi.org/10.1007/s00214-011-0955-3 There is a problem in the core contribution to charge density that MUST be included. I made this manually (see article above for some details).

[Pw_forum] bader analysis

2013-05-31 Thread Axel Kohlmeyer
On Fri, May 31, 2013 at 9:35 AM, Ari P Seitsonen wrote: > > Dear Sakhraoui Taoufik, > > I have used this program to analyse Gaussian CUBE files; the code > recognises this format automatically. mind you, that bader analysis results from pseudopotential calculations have to be treated with

[Pw_forum] bader analysis

2013-05-31 Thread Ari P Seitsonen
Dear Sakhraoui Taoufik, I have used this program to analyse Gaussian CUBE files; the code recognises this format automatically. Greetings from Minsk/Belarus, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen /

[Pw_forum] bader analysis

2013-05-31 Thread Sakhrawi Taoufek
Dear all, i want to study charge transfer in interface metal/oxide with bader analysis, i looked in the archive of the forum,?found this link http://theory.cm.utexas.edu/vtsttools/bader/ but corresponds to vasp code. how can i proceed after generating a cube with pp.x?? thinks